To add a further criterion to be used when selecting our drug candidates, we predict the compounds’ mutagenicities. To do so, we’ll use the ToxTree Benigni/Bossa rules for mutagenicity and carcinogenicity (Benigni et al., Mechanistic QSAR of aromatic amines: new models for discriminating between mutagens and nonmutagens, and validation of models for carcinogens, Environ Mol. Mutag. 48:754-771 (2007).). The URL of this model is http://apps.ideaconsult.net:8080/ambit2/model/8.

The Toxtree Benigni/Bossa mutagenicity and carcinogenicity model predicts whether there are structural alerts for genotoxic or nongenotoxic carcinogenicity, and also uses a linear discriminant model for specific classes of compounds.

In the following examples, we’ll consider the second compound in the image below as our antimalarial drug candidate. It is a Cramer class I compound that inhibits growth of P. falciparum 3D7 by 99% at the concentration tested (2µM), has a very low human cytotoxicity and no structural alerts for carcinogenicity. (You may choose a different compound).

Similarly to datasets and models, each compound in OpenTox services also has its unique URI. You can find the URI of a compound by clicking on its 2D structure, and stripping off the “?media=text/html” part at the end of the URI in the address bar of the browser. Alternatively, you can right-click the 2D drawing, select "Copy Link Location" (Firefox) or "Copy Shortcut" (Internet Explorer). When pasting the saved URI, again strip the “?media=text/html” part at the end of the URI.